Vibrational Frequencies calculated at MP2/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
396 |
374 |
0.00 |
17.69 |
0.09 |
0.16 |
2 |
A2" |
148 |
139 |
16.75 |
0.00 |
0.75 |
0.86 |
3 |
E' |
496 |
468 |
101.16 |
4.03 |
0.75 |
0.86 |
3 |
E' |
496 |
468 |
101.16 |
4.03 |
0.75 |
0.86 |
4 |
E' |
123 |
116 |
9.99 |
2.70 |
0.75 |
0.86 |
4 |
E' |
123 |
116 |
9.99 |
2.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 891.2 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 840.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.